(5R,6S,7S)-2-N-(4-chlorophenyl)-6-N-(4-ethoxyphenyl)-3-(6-hydroxyhexyl)-7-methyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide

About (5R,6S,7S)-2-N-(4-chlorophenyl)-6-N-(4-ethoxyphenyl)-3-(6-hydroxyhexyl)-7-methyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide

(5R,6S,7S)-2-N-(4-chlorophenyl)-6-N-(4-ethoxyphenyl)-3-(6-hydroxyhexyl)-7-methyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide (PubChem CID 23924385) has the molecular formula C31H38ClN3O6 and a molecular weight of 584.11 g/mol. Its IUPAC name is (5R,6S,7S)-2-N-(4-chlorophenyl)-6-N-(4-ethoxyphenyl)-3-(6-hydroxyhexyl)-7-methyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide.

Molecular Properties

Compound Name	(5R,6S,7S)-2-N-(4-chlorophenyl)-6-N-(4-ethoxyphenyl)-3-(6-hydroxyhexyl)-7-methyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
PubChem CID	23924385
Molecular Formula	C31H38ClN3O6
Molecular Weight	584.11 g/mol
Exact Mass	583.24
IUPAC Name	(5R,6S,7S)-2-N-(4-chlorophenyl)-6-N-(4-ethoxyphenyl)-3-(6-hydroxyhexyl)-7-methyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
SMILES	CCOc1ccc(NC(=O)[C@H]2[C@H]3C(=O)N(CCCCCCO)C(C(=O)Nc4ccc(Cl)cc4)C34CC[C@]2(C)O4)cc1
InChI	InChI=1S/C31H38ClN3O6/c1-3-40-23-14-12-22(13-15-23)33-27(37)24-25-29(39)35(18-6-4-5-7-19-36)26(31(25)17-16-30(24,2)41-31)28(38)34-21-10-8-20(32)9-11-21/h8-15,24-26,36H,3-7,16-19H2,1-2H3,(H,33,37)(H,34,38)/t24-,25+,26?,30+,31?/m1/s1
InChIKey	JPMWJSKRYIKRLU-KFJQEDMNSA-N
XLogP	4.63
TPSA	117.20 Å²
H-Bond Donors	3
H-Bond Acceptors	6
Rotatable Bonds	12
Heavy Atoms	41
Complexity	—

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	584.11
LogP ≤ 5	4.63
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

Structural Alerts	{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Related Compounds

Frequently Asked Questions

What is the IUPAC name of (5R,6S,7S)-2-N-(4-chlorophenyl)-6-N-(4-ethoxyphenyl)-3-(6-hydroxyhexyl)-7-methyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide?

The IUPAC name of (5R,6S,7S)-2-N-(4-chlorophenyl)-6-N-(4-ethoxyphenyl)-3-(6-hydroxyhexyl)-7-methyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide (CID 23924385) is (5R,6S,7S)-2-N-(4-chlorophenyl)-6-N-(4-ethoxyphenyl)-3-(6-hydroxyhexyl)-7-methyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide.

What is the SMILES notation for (5R,6S,7S)-2-N-(4-chlorophenyl)-6-N-(4-ethoxyphenyl)-3-(6-hydroxyhexyl)-7-methyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide?

The canonical SMILES for (5R,6S,7S)-2-N-(4-chlorophenyl)-6-N-(4-ethoxyphenyl)-3-(6-hydroxyhexyl)-7-methyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide is CCOc1ccc(NC(=O)[C@H]2[C@H]3C(=O)N(CCCCCCO)C(C(=O)Nc4ccc(Cl)cc4)C34CC[C@]2(C)O4)cc1.

What is the InChIKey of (5R,6S,7S)-2-N-(4-chlorophenyl)-6-N-(4-ethoxyphenyl)-3-(6-hydroxyhexyl)-7-methyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide?

The InChIKey is JPMWJSKRYIKRLU-KFJQEDMNSA-N. The full InChI is InChI=1S/C31H38ClN3O6/c1-3-40-23-14-12-22(13-15-23)33-27(37)24-25-29(39)35(18-6-4-5-7-19-36)26(31(25)17-16-30(24,2)41-31)28(38)34-21-10-8-20(32)9-11-21/h8-15,24-26,36H,3-7,16-19H2,1-2H3,(H,33,37)(H,34,38)/t24-,25+,26?,30+,31?/m1/s1.

What are the key properties of (5R,6S,7S)-2-N-(4-chlorophenyl)-6-N-(4-ethoxyphenyl)-3-(6-hydroxyhexyl)-7-methyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide?

(5R,6S,7S)-2-N-(4-chlorophenyl)-6-N-(4-ethoxyphenyl)-3-(6-hydroxyhexyl)-7-methyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide has a molecular weight of 584.11 g/mol, XLogP of 4.63, 12 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (5R,6S,7S)-2-N-(4-chlorophenyl)-6-N-(4-ethoxyphenyl)-3-(6-hydroxyhexyl)-7-methyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide is sourced from PubChem (CID 23924385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).